(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid

C39H50N5O12P — CID 22836042

IUPAC(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
SMILESCOCCOC(=O)N1CCC(NC(=O)[C@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CC1
InChIInChI=1S/C39H50N5O12P/c1-55-20-21-56-38(51)44-18-15-39(16-19-44,43-35(48)30(23-34(46)47)22-26-11-13-27(14-12-26)25-57(52,53)54)37(50)42-32(24-33(40)45)36(49)41-17-5-9-29-8-4-7-28-6-2-3-10-31(28)29/h2-4,6-8,10-14,30,32H,5,9,15-25H2,1H3,(H2,40,45)(H,41,49)(H,42,50)(H,43,48)(H,46,47)(H2,52,53,54)/t30-,32-/m0/s1
InChIKeyRCMPYLYMQJIIIF-CDZUIXILSA-N
MW811.83 g/mol
LogP1.99
Rot. Bonds20

About (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid

(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid (PubChem CID 22836042) has the molecular formula C39H50N5O12P and a molecular weight of 811.83 g/mol. Its IUPAC name is (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
PubChem CID22836042
Molecular FormulaC39H50N5O12P
Molecular Weight811.83 g/mol
Exact Mass811.32
IUPAC Name(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
SMILESCOCCOC(=O)N1CCC(NC(=O)[C@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CC1
InChIInChI=1S/C39H50N5O12P/c1-55-20-21-56-38(51)44-18-15-39(16-19-44,43-35(48)30(23-34(46)47)22-26-11-13-27(14-12-26)25-57(52,53)54)37(50)42-32(24-33(40)45)36(49)41-17-5-9-29-8-4-7-28-6-2-3-10-31(28)29/h2-4,6-8,10-14,30,32H,5,9,15-25H2,1H3,(H2,40,45)(H,41,49)(H,42,50)(H,43,48)(H,46,47)(H2,52,53,54)/t30-,32-/m0/s1
InChIKeyRCMPYLYMQJIIIF-CDZUIXILSA-N
XLogP1.99
TPSA263.99 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.83
LogP ≤ 51.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid with MolForge

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Related Compounds

(3S)-4-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
CID 23314963
(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(5-phenylpentanoyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid
CID 22836049
2-[[(2R)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-1-oxo-3-[4-(phosphonomethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
CID 10771280
(2S)-2-[[1-[[(2S)-2-(methylamino)butanoyl]amino]cyclohexanecarbonyl]amino]-N-(3-naphthalen-1-ylpropyl)butanediamide
CID 59971592
[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1,4-dioxo-1-(3-phenylpropylamino)butan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 154573935
methyl (2S)-2-[[[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1-[3-(2-hydroxynaphthalen-1-yl)propylamino]-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl]methyl-phenoxyphosphoryl]amino]propanoate
CID 100998105
(3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid
CID 118226695
(2S)-2-[(1-methylcyclohexanecarbonyl)amino]-N-[(2S)-2-(naphthalen-1-ylmethyl)pent-4-enyl]butanediamide
CID 89243119
(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 118234330
(2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide
CID 162663520
ditert-butyl 2-[4-[(2S)-3-[[1-[[(2S)-1-[3-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]naphthalen-1-yl]propylamino]-4-amino-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]-3-oxopropyl]phenyl]propanedioate
CID 25155559
4-amino-N-(3-naphthalen-1-ylpropyl)pent-4-enamide
CID 89353009

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?
The IUPAC name of (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid (CID 22836042) is (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid.
What is the SMILES notation for (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?
The canonical SMILES for (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid is COCCOC(=O)N1CCC(NC(=O)[C@H](CC(=O)O)Cc2ccc(CP(=O)(O)O)cc2)(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CC1.
What is the InChIKey of (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?
The InChIKey is RCMPYLYMQJIIIF-CDZUIXILSA-N. The full InChI is InChI=1S/C39H50N5O12P/c1-55-20-21-56-38(51)44-18-15-39(16-19-44,43-35(48)30(23-34(46)47)22-26-11-13-27(14-12-26)25-57(52,53)54)37(50)42-32(24-33(40)45)36(49)41-17-5-9-29-8-4-7-28-6-2-3-10-31(28)29/h2-4,6-8,10-14,30,32H,5,9,15-25H2,1H3,(H2,40,45)(H,41,49)(H,42,50)(H,43,48)(H,46,47)(H2,52,53,54)/t30-,32-/m0/s1.
What are the key properties of (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid?
(3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid has a molecular weight of 811.83 g/mol, XLogP of 1.99, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[4-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]-1-(2-methoxyethoxycarbonyl)piperidin-4-yl]amino]-4-oxo-3-[[4-(phosphonomethyl)phenyl]methyl]butanoic acid is sourced from PubChem (CID 22836042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).